Structure Database (LMSD)

O O OH
Common Name
5-oxo-heneicosanoic acid
Systematic Name
5-oxo-heneicosanoic acid
Synonyms
LM ID
LMFA01060138
Formula
C21H40O3
Exact Mass
Calculate m/z
340.297745
Sum Composition
FA 21:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
RHPGVYZZXIMNOE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24/h2-19H2,1H3,(H,23,24)
SMILES (Click to copy)
C(CCCC(=O)CCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
5973
CHEBI ID
165435
PubChem CID
5312926

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 392.95
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.68
Molar Refractivity 101.42

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Created at
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Updated at
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